143782-23-4
Product Name:
4-isothiocyanato-2-(trifluoroMethyl)benzonitrile
Formula:
C9H3F3N2S
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SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H227:Flammable liquids H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P332+P313:IF SKIN irritation occurs: Get medical advice/attention. P337+P313:IF eye irritation persists: Get medical advice/attention. P370+P378:In case of fire: Use … for extinction. P403+P235:Store in a well-ventilated place. Keep cool. |
COMPUTED DESCRIPTORS
| Molecular Weight | 228.20 g/mol |
|---|---|
| XLogP3 | 3.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Exact Mass | 227.99690376 g/mol |
| Monoisotopic Mass | 227.99690376 g/mol |
| Topological Polar Surface Area | 68.2 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 324 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
Description
4-isothiocyanato-2-(trifluoroMethyl)benzonitrile is a key intermediate in the synthesis of thiohydantoins for use as an anticancer agent, a representative agent being enza Lu An, an androgen receptor inhibitor co-developed by An Si tay and Medivation, which was initially FDA approved in month 8 of 2012 for the treatment of advanced castration resistant prostate cancer under the trade name Xtandi.
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